1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride

C16H24Cl3F3N2 — CID 171280166

IUPAC1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1cc(C(F)(F)F)ccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22ClF3N2.2ClH/c1-15(2,3)14(22-8-6-21-7-9-22)12-10-11(16(18,19)20)4-5-13(12)17;;/h4-5,10,14,21H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyMKGMRDBGMXHDMG-FMOMHUKBSA-N
MW407.74 g/mol
LogP5.19
Rot. Bonds2

About 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171280166) has the molecular formula C16H24Cl3F3N2 and a molecular weight of 407.74 g/mol. Its IUPAC name is 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171280166
Molecular FormulaC16H24Cl3F3N2
Molecular Weight407.74 g/mol
Exact Mass406.10
IUPAC Name1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1cc(C(F)(F)F)ccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22ClF3N2.2ClH/c1-15(2,3)14(22-8-6-21-7-9-22)12-10-11(16(18,19)20)4-5-13(12)17;;/h4-5,10,14,21H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyMKGMRDBGMXHDMG-FMOMHUKBSA-N
XLogP5.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.74
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171292788
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171292767
(3R)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180577
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171291697
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166433
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177157
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309341
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;dihydrochloride
CID 171292778
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292792
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171166477
1-[(1S)-1-(2,3-dichlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277310

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171280166) is 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride is CC(C)(C)[C@@H](c1cc(C(F)(F)F)ccc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is MKGMRDBGMXHDMG-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H22ClF3N2.2ClH/c1-15(2,3)14(22-8-6-21-7-9-22)12-10-11(16(18,19)20)4-5-13(12)17;;/h4-5,10,14,21H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 407.74 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).